Information card for entry 4514905

Structure parameters

• Formula: C21 H14 O2 S
• Calculated formula: C21 H14 O2 S
• SMILES: s1cc(c2c3oc4c(c3c3c(c2)cccc3)ccc(OC)c4)cc1
• Title of publication: Intramolecular Electrophilic Cyclization Approach to 6-Substituted Naphtho[2,1- b]benzofurans: Novel Dual-State Emissive Fluorophores with Blue Emission.
• Authors of publication: Singh, Dileep Kumar; Jang, Kyungkuk; Kim, Jinhwang; Lee, Jeeyeon; Kim, Ikyon
• Journal of publication: ACS combinatorial science
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 408 - 416
• a: 5.7293 ± 0.0001 Å
• b: 15.1954 ± 0.0003 Å
• c: 18.1245 ± 0.0005 Å
• α: 90°
• β: 96.688 ± 0.002°
• γ: 90°
• Cell volume: 1567.16 ± 0.06 ų
• Cell temperature: 294.4 ± 0.2 K
• Ambient diffraction temperature: 294.4 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No